6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one

C36H44N8O3 — CID 169153180

About 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one

6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one (PubChem CID 169153180) has the molecular formula C36H44N8O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one.

Molecular Properties

• Compound Name: 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
• PubChem CID: 169153180
• Molecular Formula: C36H44N8O3
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.35
• IUPAC Name: 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
• SMILES: CNc1ccc(N2CCCC(N(Cc3ccnc(OC)c3)Cc3cn4c5c(c(N6CC7C(N)C7C6)ccc5c3=O)OCC4C)C2)cn1
• InChI: InChI=1S/C36H44N8O3/c1-22-21-47-36-30(43-19-28-29(20-43)33(28)37)8-7-27-34(36)44(22)17-24(35(27)45)16-42(15-23-10-11-39-32(13-23)46-3)26-5-4-12-41(18-26)25-6-9-31(38-2)40-14-25/h6-11,13-14,17,22,26,28-29,33H,4-5,12,15-16,18-21,37H2,1-3H3,(H,38,40)
• InChIKey: QIFMDPWXVKEIJH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 114.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?

The IUPAC name of 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one (CID 169153180) is 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one.

What is the SMILES notation for 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?

The canonical SMILES for 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one is CNc1ccc(N2CCCC(N(Cc3ccnc(OC)c3)Cc3cn4c5c(c(N6CC7C(N)C7C6)ccc5c3=O)OCC4C)C2)cn1.

What is the InChIKey of 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?

The InChIKey is QIFMDPWXVKEIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O3/c1-22-21-47-36-30(43-19-28-29(20-43)33(28)37)8-7-27-34(36)44(22)17-24(35(27)45)16-42(15-23-10-11-39-32(13-23)46-3)26-5-4-12-41(18-26)25-6-9-31(38-2)40-14-25/h6-11,13-14,17,22,26,28-29,33H,4-5,12,15-16,18-21,37H2,1-3H3,(H,38,40).

What are the key properties of 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one?

6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one has a molecular weight of 636.80 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-11-[[(2-methoxy-4-pyridinyl)methyl-[1-[6-(methylamino)-3-pyridinyl]piperidin-3-yl]amino]methyl]-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one is sourced from PubChem (CID 169153180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).